(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C40H56O4 — CID 10627421

About (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 10627421) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 10627421
• Molecular Formula: C40H56O4
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.42
• IUPAC Name: (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(C)cc6)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H56O4/c1-25(2)28-17-22-40(35(42)43)24-23-38(7)29(34(28)40)14-15-31-37(6)20-19-32(36(4,5)30(37)18-21-39(31,38)8)44-33(41)16-13-27-11-9-26(3)10-12-27/h9-13,16,28-32,34H,1,14-15,17-24H2,2-8H3,(H,42,43)/b16-13+/t28-,29+,30?,31+,32-,34+,37-,38+,39+,40-/m0/s1
• InChIKey: ZFEBHXIVEFLYHU-IHSAHCQVSA-N
• XLogP: 9.66
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 10627421) is (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(C)cc6)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is ZFEBHXIVEFLYHU-IHSAHCQVSA-N. The full InChI is InChI=1S/C40H56O4/c1-25(2)28-17-22-40(35(42)43)24-23-38(7)29(34(28)40)14-15-31-37(6)20-19-32(36(4,5)30(37)18-21-39(31,38)8)44-33(41)16-13-27-11-9-26(3)10-12-27/h9-13,16,28-32,34H,1,14-15,17-24H2,2-8H3,(H,42,43)/b16-13+/t28-,29+,30?,31+,32-,34+,37-,38+,39+,40-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 600.88 g/mol, XLogP of 9.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 10627421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).